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    Thermofield Theory for Finite-Temperature Coupled Cluster
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2019, 15, 11, 6127–6136
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    https://doi.org/10.1021/acs.jctc.9b00744
    Published September 19, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    We present a coupled cluster and linear response theory to compute properties of many-electron systems at nonzero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wave function representation of the thermal density matrix, and extend our recently developed framework ( J. Chem. Phys. 2019, 150, 154109, DOI: 10.1063/1.5089560) to parametrize the so-called thermal state using an exponential ansatz with cluster operators that create thermal quasiparticle excitations on a mean-field reference. As benchmark examples, we apply this method to both model (one-dimensional Hubbard and Pairing) and ab initio (atomic Beryllium and molecular Hydrogen) systems, while comparing with exact results.

    Copyright © 2019 American Chemical Society

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    This article is cited by 38 publications.

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    Cite this: J. Chem. Theory Comput. 2019, 15, 11, 6127–6136
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.9b00744
    Published September 19, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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